methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate

C14H19NO5 — CID 175828851

IUPACmethyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H](Oc2ccc(CO)cc2N)O1
InChIInChI=1S/C14H19NO5/c1-18-14(17)12-3-2-4-13(20-12)19-11-6-5-9(8-16)7-10(11)15/h5-7,12-13,16H,2-4,8,15H2,1H3/t12-,13+/m0/s1
InChIKeyOCKHCPBGDBEVLU-QWHCGFSZSA-N
MW281.31 g/mol
LogP1.21
Rot. Bonds4

About methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate

methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate (PubChem CID 175828851) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
PubChem CID175828851
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namemethyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H](Oc2ccc(CO)cc2N)O1
InChIInChI=1S/C14H19NO5/c1-18-14(17)12-3-2-4-13(20-12)19-11-6-5-9(8-16)7-10(11)15/h5-7,12-13,16H,2-4,8,15H2,1H3/t12-,13+/m0/s1
InChIKeyOCKHCPBGDBEVLU-QWHCGFSZSA-N
XLogP1.21
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-Aminophenol glucuronide
CID 85208
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
CID 135324467
6-[4-Amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138534694
(2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 144853475
2-[2-(Fluoroamino)-4-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144871468
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate
CID 147361112
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-5-fluoro-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 178536306
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-6-fluoro-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 178536317
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-fluoro-4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 178536341
2-[2-Amino-4-(trifluoromethyl)phenoxy]butanoic acid
CID 82007817
Ethyl 2-[2-amino-4-(trifluoromethyl)phenoxy]pentanoate
CID 83034089
2-[2-Amino-4-(trifluoromethyl)phenoxy]pentanoic acid
CID 83038058

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate (CID 175828851) is methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate is COC(=O)[C@@H]1CCC[C@H](Oc2ccc(CO)cc2N)O1.
What is the InChIKey of methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
The InChIKey is OCKHCPBGDBEVLU-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19NO5/c1-18-14(17)12-3-2-4-13(20-12)19-11-6-5-9(8-16)7-10(11)15/h5-7,12-13,16H,2-4,8,15H2,1H3/t12-,13+/m0/s1.
What are the key properties of methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 175828851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).